Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3831 |
3831 |
67.04 |
|
|
|
2 |
A' |
3267 |
3267 |
6.47 |
|
|
|
3 |
A' |
3133 |
3133 |
7.29 |
|
|
|
4 |
A' |
1710 |
1710 |
1.60 |
|
|
|
5 |
A' |
1478 |
1478 |
25.78 |
|
|
|
6 |
A' |
1381 |
1381 |
84.46 |
|
|
|
7 |
A' |
1203 |
1203 |
10.93 |
|
|
|
8 |
A' |
937 |
937 |
115.03 |
|
|
|
9 |
A' |
539 |
539 |
6.90 |
|
|
|
10 |
A" |
962 |
962 |
38.27 |
|
|
|
11 |
A" |
808 |
808 |
7.70 |
|
|
|
12 |
A" |
441 |
441 |
159.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9844.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9844.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.